Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Activated and Glassy Dynamics of Soft Matter (joint session CPP/DY, organized by CPP)

CPP 35.11: Vortrag

Mittwoch, 9. März 2016, 12:30–12:45, H51

ReaxFF+ I - a new reactive force field method for the accurate description of ionic systems — •Oliver Böhm¹, Stephan Pfadenhauer¹, Roman Leitsmann¹, Philipp Plänitz¹, and Michael Schreiber² — ¹AQcomputare GmbH, Annabergerstr. 240, 09125 Chemnitz — ²Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz

We present a powerful extension of the reactive force field method ReaxFF which we call ReaxFF+ . We have implemented a new charge equilibrium scheme which takes into account different bond types yielding different screening factors. The main advantage of this procedure is the correct distinction and description of covalent and ionic bonds. Therefore, it is the only force field that allows reactive molecular dynamic simulations in ionic gases and liquids.